7M23

Human carbonic anhydrase II in complex with troglitazone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	AUSTRALIAN SYNCHROTRON BEAMLINE MX1
Synchrotron site	Australian Synchrotron
Beamline	MX1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-09-14
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.953656
Spacegroup name	P 1 21 1
Unit cell lengths	42.333, 41.292, 71.688
Unit cell angles	90.00, 104.36, 90.00

Refinement procedure

Resolution	39.943 - 1.300
Rwork	0.120
R-free	0.15100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6odz
RMSD bond length	0.011
RMSD bond angle	1.608
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.290	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.071	0.627
Rpim	0.045	0.416
Number of reflections	58740	2886
<I/σ(I)>	12.2
Completeness [%]	99.1
Redundancy	6.6
CC(1/2)	0.998	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	293	Protein concentration was 4 mg/mL; equal volumes (250 nL) of protein plus reservoir were added to the plate; the reservoir was 1.5 M tri-potassium citrate, 0.1 M tris buffer at pH 8.3.